CID 6452261

Sorbitan, hexanoate

Structural Information

Molecular Formula

C₁₂H₂₂O₆

SMILES

CCCCCC(=O)O[C@H](CO)C1[C@@H]([C@H](CO1)O)O

InChI

InChI=1S/C12H22O6/c1-2-3-4-5-10(15)18-9(6-13)12-11(16)8(14)7-17-12/h8-9,11-14,16H,2-7H2,1H3/t8-,9+,11+,12?/m0/s1

InChIKey

BNMOESQYPCJYSH-BWWCMOENSA-N

Compound name

[(1R)-1-[(3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 262.14163 Da
Monoisotopic Mass: -0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	263.148906	161.5
[M+Na]+	285.130848	165.3
[M-H]-	261.134354	160.8
[M+NH4]+	280.175453	176.4
[M+K]+	301.104788	165.0
[M+H-H2O]+	245.138890	156.2
[M+HCOO]-	307.139831	176.7
[M+CH3COO]-	321.155481	188.8
[M+Na-2H]-	283.116296	160.0
[M]+	262.14108142	162.6
[M]-	262.14217858	162.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.